Materials Data on Cr2Ni2H64N13Cl11O12 by Materials Project

doi:10.17188/1734355

Title: Materials Data on Cr2Ni2H64N13Cl11O12 by Materials Project

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Abstract

(Cr(NH3)6)4(NiH12(O3Cl)2)4(NH4)2(Cl2)7 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional and consists of eight ammonium molecules, fifty-six hydrochloric acid molecules, sixteen Cr(NH3)6 clusters, and one NiH12(O3Cl)2 framework. In each Cr(NH3)6 cluster, Cr is bonded in an octahedral geometry to six equivalent N atoms. All Cr–N bond lengths are 2.10 Å. N is bonded in a distorted trigonal non-coplanar geometry to one Cr and three H atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the NiH12(O3Cl)2 framework, Ni is bonded in an octahedral geometry to six equivalent O atoms. All Ni–O bond lengths are 2.06 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O and one Cl atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.09 Å. In themore »« less

Authors:: The Materials Project

Publication Date:: Sat Jan 12 00:00:00 EST 2019

Other Number(s):: mp-1202441

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Cr2Ni2H64N13Cl11O12; Cl-Cr-H-N-Ni-O

OSTI Identifier:: 1734355

DOI:: https://doi.org/10.17188/1734355

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                    The Materials Project. Materials Data on Cr2Ni2H64N13Cl11O12 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1734355.

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                    The Materials Project. Materials Data on Cr2Ni2H64N13Cl11O12 by Materials Project.  United States.  doi:https://doi.org/10.17188/1734355

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                    The Materials Project. 2019.  
"Materials Data on Cr2Ni2H64N13Cl11O12 by Materials Project".  United States.  doi:https://doi.org/10.17188/1734355.  https://www.osti.gov/servlets/purl/1734355. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1734355,

  title        = {Materials Data on Cr2Ni2H64N13Cl11O12 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {(Cr(NH3)6)4(NiH12(O3Cl)2)4(NH4)2(Cl2)7 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional and consists of eight ammonium molecules, fifty-six hydrochloric acid molecules, sixteen Cr(NH3)6 clusters, and one NiH12(O3Cl)2 framework. In each Cr(NH3)6 cluster, Cr is bonded in an octahedral geometry to six equivalent N atoms. All Cr–N bond lengths are 2.10 Å. N is bonded in a distorted trigonal non-coplanar geometry to one Cr and three H atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the NiH12(O3Cl)2 framework, Ni is bonded in an octahedral geometry to six equivalent O atoms. All Ni–O bond lengths are 2.06 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O and one Cl atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.09 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. O is bonded in a distorted trigonal planar geometry to one Ni and two H atoms. Cl is bonded in a distorted trigonal non-coplanar geometry to three equivalent H atoms.},

  doi          = {10.17188/1734355},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jan 12 00:00:00 EST 2019},

  month        = {Sat Jan 12 00:00:00 EST 2019}

}

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DOI: https://doi.org/10.17188/1734355

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